Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 29
Results: 9
Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2568, doi. 10.1002/jcc.23430
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Analytic Projection From Plane-Wave and PAW Wavefunctions and Application to Chemical-Bonding Analysis in Solids.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2557, doi. 10.1002/jcc.23424
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Characterization of the Polymorphic States of Copper(ll)-Bound Aβ(1-16) Peptides by Computational Simulations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2524, doi. 10.1002/jcc.23416
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Dramatic Substituent Effects on the Mechanisms of Nucleophilic Attack on Se--S Bridges.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2537, doi. 10.1002/jcc.23417
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- Article
A Strategy to Find Minimal Energy Nanocluster Structures.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2548, doi. 10.1002/jcc.23419
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On the Centrality of Vertices of Molecular Graphs.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2514, doi. 10.1002/jcc.23413
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- Article
Transiting the Molecular Potential Energy Surface along Low Energy Pathways: The TRREAT Algorithm.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2502, doi. 10.1002/jcc.23408
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Chemically Intuitive Indices for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2498, doi. 10.1002/jcc.23423
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- Article
Hamiltonian Replica-Permutation Method and Its Applications to an Alanine Dipeptide and Amyloid-β(29-42) Peptides.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2493, doi. 10.1002/jcc.23402
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- Article